4-[(15R,18S)-6,18-dimethyl-17-oxo-7-oxa-5-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-2,4(8),5,9-tetraen-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)butanamide

C28H33N3O3S — CID 126706662

IUPAC4-[(15R,18S)-6,18-dimethyl-17-oxo-7-oxa-5-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-2,4(8),5,9-tetraen-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)butanamide
SMILESCc1nc2cc3c(cc2o1)CCC1C3CC[C@]2(C)C(=O)CC(CCCC(=O)Nc3ncc(C)s3)C12
InChIInChI=1S/C28H33N3O3S/c1-15-14-29-27(35-15)31-25(33)6-4-5-18-12-24(32)28(3)10-9-19-20(26(18)28)8-7-17-11-23-22(13-21(17)19)30-16(2)34-23/h11,13-14,18-20,26H,4-10,12H2,1-3H3,(H,29,31,33)/t18?,19?,20?,26?,28-/m1/s1
InChIKeyIHXMVIWTDLHUBW-BCWBHTKDSA-N
MW491.66 g/mol
LogP6.36
Rot. Bonds5

About 4-[(15R,18S)-6,18-dimethyl-17-oxo-7-oxa-5-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-2,4(8),5,9-tetraen-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)butanamide

4-[(15R,18S)-6,18-dimethyl-17-oxo-7-oxa-5-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-2,4(8),5,9-tetraen-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)butanamide (PubChem CID 126706662) has the molecular formula C28H33N3O3S and a molecular weight of 491.66 g/mol. Its IUPAC name is 4-[(15R,18S)-6,18-dimethyl-17-oxo-7-oxa-5-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-2,4(8),5,9-tetraen-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)butanamide.

Molecular Properties

Compound Name4-[(15R,18S)-6,18-dimethyl-17-oxo-7-oxa-5-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-2,4(8),5,9-tetraen-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)butanamide
PubChem CID126706662
Molecular FormulaC28H33N3O3S
Molecular Weight491.66 g/mol
Exact Mass491.22
IUPAC Name4-[(15R,18S)-6,18-dimethyl-17-oxo-7-oxa-5-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-2,4(8),5,9-tetraen-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)butanamide
SMILESCc1nc2cc3c(cc2o1)CCC1C3CC[C@]2(C)C(=O)CC(CCCC(=O)Nc3ncc(C)s3)C12
InChIInChI=1S/C28H33N3O3S/c1-15-14-29-27(35-15)31-25(33)6-4-5-18-12-24(32)28(3)10-9-19-20(26(18)28)8-7-17-11-23-22(13-21(17)19)30-16(2)34-23/h11,13-14,18-20,26H,4-10,12H2,1-3H3,(H,29,31,33)/t18?,19?,20?,26?,28-/m1/s1
InChIKeyIHXMVIWTDLHUBW-BCWBHTKDSA-N
XLogP6.36
TPSA85.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.66
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[(15R,18S)-6,18-dimethyl-17-oxo-7-oxa-5-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-2,4(8),5,9-tetraen-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(15R,18S)-6,18-dimethyl-17-oxo-7-oxa-5-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-2,4(8),5,9-tetraen-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)butanamide?
The IUPAC name of 4-[(15R,18S)-6,18-dimethyl-17-oxo-7-oxa-5-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-2,4(8),5,9-tetraen-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)butanamide (CID 126706662) is 4-[(15R,18S)-6,18-dimethyl-17-oxo-7-oxa-5-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-2,4(8),5,9-tetraen-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)butanamide.
What is the SMILES notation for 4-[(15R,18S)-6,18-dimethyl-17-oxo-7-oxa-5-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-2,4(8),5,9-tetraen-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)butanamide?
The canonical SMILES for 4-[(15R,18S)-6,18-dimethyl-17-oxo-7-oxa-5-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-2,4(8),5,9-tetraen-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)butanamide is Cc1nc2cc3c(cc2o1)CCC1C3CC[C@]2(C)C(=O)CC(CCCC(=O)Nc3ncc(C)s3)C12.
What is the InChIKey of 4-[(15R,18S)-6,18-dimethyl-17-oxo-7-oxa-5-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-2,4(8),5,9-tetraen-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)butanamide?
The InChIKey is IHXMVIWTDLHUBW-BCWBHTKDSA-N. The full InChI is InChI=1S/C28H33N3O3S/c1-15-14-29-27(35-15)31-25(33)6-4-5-18-12-24(32)28(3)10-9-19-20(26(18)28)8-7-17-11-23-22(13-21(17)19)30-16(2)34-23/h11,13-14,18-20,26H,4-10,12H2,1-3H3,(H,29,31,33)/t18?,19?,20?,26?,28-/m1/s1.
What are the key properties of 4-[(15R,18S)-6,18-dimethyl-17-oxo-7-oxa-5-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-2,4(8),5,9-tetraen-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)butanamide?
4-[(15R,18S)-6,18-dimethyl-17-oxo-7-oxa-5-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-2,4(8),5,9-tetraen-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)butanamide has a molecular weight of 491.66 g/mol, XLogP of 6.36, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(15R,18S)-6,18-dimethyl-17-oxo-7-oxa-5-azapentacyclo[11.7.0.02,10.04,8.014,18]icosa-2,4(8),5,9-tetraen-15-yl]-N-(5-methyl-1,3-thiazol-2-yl)butanamide is sourced from PubChem (CID 126706662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).